NP-MRD: Showing NP-Card for Demethylcarolignan E (NP0138658)

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Record Information

Version

1.0

Created at

2022-06-29 17:39:41 UTC

Updated at

2022-06-29 17:39:41 UTC

NP-MRD ID

NP0138658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Demethylcarolignan E

Description

Demethylcarolignan E is found in Abelmoschus ficulneus and Hibiscus taiwanensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219392D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292219392D          

 52 55  0  0  1  0            999 V2000
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    5.5836   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6336    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 40 50  1  6  0  0  0
 19 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCCCC2=CC(O)=C(O[C@@H](COC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O)C3=CC(OC)=C(O)C=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t36-,39-/m0/s1

> <INCHI_KEY>
GSGRJWMOIKUHLN-DZOJLRKVSA-N

> <FORMULA>
C39H40O13

> <MOLECULAR_WEIGHT>
716.736

> <EXACT_MASS>
716.246891348

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
75.44339530335004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)phenoxy]propyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.625764238666665

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.69856068383288

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272307427040705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5213207834852343

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
191.67929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)phenoxy]propyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      13.503 -14.670   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.733 -13.337   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.193 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.423 -14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.883 -14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.113 -13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.883 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.423 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.113 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.883  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.113  -8.002   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.573  -8.002   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.883  -6.668   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.113  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.883  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.113  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.573  -2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.263  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.263  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.803  -1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.953  -2.667   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.127  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.437   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.747   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.057   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.287   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.747   5.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.977   4.001   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.057   6.668   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.597   4.001   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.367   5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.953  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.183   1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.127   2.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.357   4.001   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.183   4.001   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.127   5.335   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667   2.667   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.437   4.001   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.493  -0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.493  -5.335   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.193 -16.004   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   51                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   33   39                                                       
CONECT   39   38                                                            
CONECT   40   24   41   50                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48   43   49                                                       
CONECT   49   48                                                            
CONECT   50   40                                                            
CONECT   51   19                                                            
CONECT   52    4                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₀O₁₃

Average Mass

716.7360 Da

Monoisotopic Mass

716.24689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

873694-46-3

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCCCC2=CC(O)=C(O[C@@H](COC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O)C3=CC(OC)=C(O)C=C3)C=C2)=C1

InChI Identifier

InChI=1S/C39H40O13/c1-47-33-20-25(6-12-28(33)40)9-16-37(44)50-18-4-5-24-8-15-32(31(43)19-24)52-36(39(46)27-11-14-30(42)35(22-27)49-3)23-51-38(45)17-10-26-7-13-29(41)34(21-26)48-2/h6-17,19-22,36,39-43,46H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t36-,39-/m0/s1

InChI Key

GSGRJWMOIKUHLN-DZOJLRKVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus ficulneus	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Demethylcarolignan E (NP0138658)

MOL for NP0138658 (Demethylcarolignan E)

3D MOL for NP0138658 (Demethylcarolignan E)

3D SDF for NP0138658 (Demethylcarolignan E)

3D-SDF for NP0138658 (Demethylcarolignan E)

PDB for NP0138658 (Demethylcarolignan E)

3D PDB for NP0138658 (Demethylcarolignan E)

SMILES for NP0138658 (Demethylcarolignan E)

INCHI for NP0138658 (Demethylcarolignan E)

Structure for NP0138658 (Demethylcarolignan E)

3D Structure for NP0138658 (Demethylcarolignan E)